dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate

C72H84ClN7O18S — CID 90693312

IUPACdimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate
SMILESCCC(C)COC(=O)c1ccc(OC)c(NC(=O)C(C2=Nc3ccccc3S(=O)(=O)N2C)n2cnc(C(=O)OC)c2C(=O)OC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)C2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C42H51ClN2O8.C30H33N5O10S/c1-4-6-7-8-9-10-11-12-13-17-26-53-42(50)31-22-25-33(43)34(27-31)44-39(48)35(37(46)30-20-23-32(51-3)24-21-30)36-38(47)41(52-5-2)45(40(36)49)28-29-18-15-14-16-19-29;1-7-17(2)15-45-28(37)18-12-13-21(42-4)20(14-18)33-27(36)25(35-16-31-23(29(38)43-5)24(35)30(39)44-6)26-32-19-10-8-9-11-22(19)46(40,41)34(26)3/h14-16,18-25,27,35-36,41H,4-13,17,26,28H2,1-3H3,(H,44,48);8-14,16-17,25H,7,15H2,1-6H3,(H,33,36)
InChIKeySFEUTSWYOXLNAM-UHFFFAOYSA-N
MW1403.01 g/mol
LogP11.67
Rot. Bonds33

About dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate

dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate (PubChem CID 90693312) has the molecular formula C72H84ClN7O18S and a molecular weight of 1403.01 g/mol. Its IUPAC name is dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namedimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate
PubChem CID90693312
Molecular FormulaC72H84ClN7O18S
Molecular Weight1403.01 g/mol
Exact Mass1401.53
IUPAC Namedimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate
SMILESCCC(C)COC(=O)c1ccc(OC)c(NC(=O)C(C2=Nc3ccccc3S(=O)(=O)N2C)n2cnc(C(=O)OC)c2C(=O)OC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)C2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C42H51ClN2O8.C30H33N5O10S/c1-4-6-7-8-9-10-11-12-13-17-26-53-42(50)31-22-25-33(43)34(27-31)44-39(48)35(37(46)30-20-23-32(51-3)24-21-30)36-38(47)41(52-5-2)45(40(36)49)28-29-18-15-14-16-19-29;1-7-17(2)15-45-28(37)18-12-13-21(42-4)20(14-18)33-27(36)25(35-16-31-23(29(38)43-5)24(35)30(39)44-6)26-32-19-10-8-9-11-22(19)46(40,41)34(26)3/h14-16,18-25,27,35-36,41H,4-13,17,26,28H2,1-3H3,(H,44,48);8-14,16-17,25H,7,15H2,1-6H3,(H,33,36)
InChIKeySFEUTSWYOXLNAM-UHFFFAOYSA-N
XLogP11.67
TPSA313.10 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.01
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

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CID 90819473
dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
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dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
CID 20820880
dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate
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tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 21058999
2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate
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2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
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4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 20722439

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?
The IUPAC name of dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate (CID 90693312) is dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?
The canonical SMILES for dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate is CCC(C)COC(=O)c1ccc(OC)c(NC(=O)C(C2=Nc3ccccc3S(=O)(=O)N2C)n2cnc(C(=O)OC)c2C(=O)OC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)C2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?
The InChIKey is SFEUTSWYOXLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClN2O8.C30H33N5O10S/c1-4-6-7-8-9-10-11-12-13-17-26-53-42(50)31-22-25-33(43)34(27-31)44-39(48)35(37(46)30-20-23-32(51-3)24-21-30)36-38(47)41(52-5-2)45(40(36)49)28-29-18-15-14-16-19-29;1-7-17(2)15-45-28(37)18-12-13-21(42-4)20(14-18)33-27(36)25(35-16-31-23(29(38)43-5)24(35)30(39)44-6)26-32-19-10-8-9-11-22(19)46(40,41)34(26)3/h14-16,18-25,27,35-36,41H,4-13,17,26,28H2,1-3H3,(H,44,48);8-14,16-17,25H,7,15H2,1-6H3,(H,33,36).
What are the key properties of dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?
dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate has a molecular weight of 1403.01 g/mol, XLogP of 11.67, 33 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[2-methoxy-5-(2-methylbutoxycarbonyl)anilino]-1-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]imidazole-4,5-dicarboxylate;dodecyl 3-[[2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 90693312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).